a decorator for scaling the atomic positions More...

#include <AtomDistribution.h>

Inheritance diagram for PLMD::scaledTrajectory:

Public Member Functions
	scaledTrajectory (std::unique_ptr< AtomDistribution > &&d, double mult)

void	frame (std::vector< Vector > &posToUpdate, std::vector< double > &box, unsigned step, Random &rng)
	Update the input vectors with the position and the box of the frame.

void	frame (View< Vector > posToUpdate, View< double, 9 > box, unsigned step, Random &rng) override
	Update the input vectors with the position and the box of the frame.

bool	overrideNat (unsigned &natoms) override
	If necessary changes the number of atoms, returns true if that number has been changed.

Static Public Member Functions
static std::unique_ptr< AtomDistribution >	getAtomDistribution (std::string_view atomicDistr)

Private Attributes
std::unique_ptr< AtomDistribution >	distribution

double	multiplier

Detailed Description

a decorator for scaling the atomic positions

Constructor & Destructor Documentation

◆ scaledTrajectory()

PLMD::scaledTrajectory::scaledTrajectory	(	std::unique_ptr< AtomDistribution > &&	d,
		double	mult )

Member Function Documentation

◆ frame() [1/2]

void PLMD::AtomDistribution::frame	(	std::vector< Vector > &	posToUpdate,
		std::vector< double > &	box,
		unsigned	step,
		Random &	rng )

inherited

Update the input vectors with the position and the box of the frame.

◆ frame() [2/2]

void PLMD::scaledTrajectory::frame	(	View< Vector >	posToUpdate,
		View< double, 9 >	box,
		unsigned	step,
		Random &	rng )

overridevirtual

Update the input vectors with the position and the box of the frame.

Implements PLMD::AtomDistribution.

◆ getAtomDistribution()

std::unique_ptr< AtomDistribution > PLMD::AtomDistribution::getAtomDistribution ( std::string_view atomicDistr )

staticinherited

◆ overrideNat()

bool PLMD::scaledTrajectory::overrideNat ( unsigned & )

overridevirtual

If necessary changes the number of atoms, returns true if that number has been changed.

This is used principally in the benchmark. All the atoms distributions usually acts all the atoms passed by the vector of positions, so this does not change the input

But the "reading file" ones will only work if the number of atoms is the same of the one in the file, so this set the input to that number

And in case of the ones that replicate the trajectory this multiplies the input by the number of replicated "systems" this this is needed to inform benchmark that if you asked for replicating N atoms X*Y*Z times it will need an array of N*X*Y*Z atoms Outside of the specific usecase of the benchmark this is less important, because replicate will generate the inner trjectory on a limited number of atoms and the it will replicate it

Reimplemented from PLMD::AtomDistribution.

Member Data Documentation

◆ distribution

std::unique_ptr<AtomDistribution> PLMD::scaledTrajectory::distribution

private

◆ multiplier

double PLMD::scaledTrajectory::multiplier